Preparation and Crystal Structure of Paeonol

1 INTRODUCTION Paeonol, 2-hydroxyl-4-methoxyacetophenone, is one ofthe main components of Moutan Cortex. It is a traditionalChinese medicine with analgesic, sedative, antiallergic,antioxidative, antinflammatory and antimicrobial proper-ties and used as a remedy for cardiovascular and femalegenital diseases[1～3]. Moreover, it is also a valuableinartificial spicery and can be widely used in domesticchemistry[4]. But the nature of water insolubility and vola-tility makes it difficult for…     

Preparation and Crystal Structure of Sodium Hydrogen Epoxysuccinate

1 INTRODUCTION In recent years, sodium hydrogen epoxysuccinatehas gained special attention as a raw material of po-lyepoxysuccinic acid (PESA)[1～3]. We have synthes-ized sodium hydrogen epoxysuccinate by the reac-tion of H2O2 and maleic anhydride in water ca-talyzed by tungstate and obtained its single crystal[1].Its structure was determined by X-ray Nonius CAD4diffractometer. Up to now some crystal structures oforganic carboxyl sodium have been determined[4～6].In this paper we …     

一维链状镨配位聚合物[Pr(C5H4NCOO)3(H2O)2]n的合成及晶体结构

合成了一维配位镨聚合物[Pr(C5H4NCOO)3(H2O)2]n,表征了其晶体结构.结果表明,该配合物属单斜晶系,P21/c空间群;晶胞参数:a=0.970 77(12)nm,b=1.985 2(2)nm,c=1.165 82(14)nm,β=112.023(10)°,V=2.082 8(4)nm3,Z=2;每个镨离子同6个异烟酸配体的氧原子和2个配位水的氧原子配位,形成畸变的反四方棱柱体配位构型.配体异烟酸将相邻的2个镨离子相连,形成一维链状结构.     

4,6-二硝基苯并氧化呋咱的制备、晶体结构及热分解机理

通过2,4,6-三硝基叠氮苯(TNAB)在冰醋酸中的关环反应,制备了4,6-二硝基苯并氧化呋咱(DNBF)、并培养出了DNBF的单晶.利用X射线单晶衍射、元素分析和红外光谱对其进行了结构表征.测试结果表明:DNBF晶体属单斜晶系,空间群为P21, a=0.7408(2) nm, b=0.6185(1) nm, c=0.9796(2) nm, β=107.99(2)°, V=0.4269(16) nm3, Z=2, Dc=1.759 g·cm-3, F(000)=228, μ(Mo Kα)=0.161 mm-1, R1=0.0483, wR2=0.1240, DNBF分子呈平面构型,其晶体为层状晶体.用TG-DTG和DSC研究了DNBF的热分解过程,在5 K·min-1的升温条件下,其熔点为173 ℃,在206～246 ℃之间发生剧烈分解反应,至429 ℃分解完全.     

Synthesis and Crystal Structure of a Novel 1D Coordination Polymer:[Pr(BYBA)_3(H_2O)_2]·[Pr(BYBA)_3(H_2O)]

The novel coordination polymer [Pr(BYBA)3(H2O)2]·[Pr(BYBA)3(H2O)] (BYBAH=2-benzoylbenzoic acid) was yielded by hydrothermal synthesis,determined by single-crystal X-ray diffraction,and characterized by FT-IR and UV-Vis spectra. The crystal crystallizes in the triclinic system,space group P1 with a=9.112(3),b=14.644(5),c=27.076(11),α=84.223(3),β= 87.816(4),γ=88.902(4)o,V=3592(2)3,C84H60O21Pr2,Mr=1687.14,Z=2,F(000)=1700,Dc= 1.560 g/cm3,μ=1.419 mm-1,the final R=0.0485 and wR=0.1258 for 13035 observed reflections with I > 2σ(I). The compound contains two different building units,[Pr2(BYBA)6(H2O)4] and [Pr2(BYBA)6(H2O)2]. It is noticeable that [Pr2(BYBA)6(H2O)4] is an isolated binuclear building block,in which the Pr3+ ion centers are both located in an eight-coordinated environment. However,in [Pr2(BYBA)6(H2O)2] the Pr3+ ion centers are located in a nine-coordinated environment and connected by BYBA ligands to form 1D chains.     

Preparation and Molecular Structure of (SCZ)(TNPG)·2H_2O

1 INTRODUCTION 2,4,6-Trinitro-1,3,5-trihydroxybenzene(trinitro- phloroglucinol, TNPG) is a strong acidic organic com- pound with yellow needle crystal structure. There are three nitro-groups and three phenolic hydroxyl groups conjugated with the ring, so it is an important explosive. It can react with metallic compounds forming metallic salts of TNPG, which have strong combustion and detonating properties. The lead salt of TNPG has been extensively studied and recom- mended to use as…     

Preparation and Molecular Structure of (SCZ)(TNPG)·2H2O

The (SCZ)(TNPG)·2H2O prepared by mixing semicarbazide (SCZ) and trinitrophloroglucinol (TNPG) was characterized by elemental analysis and IR measurement, and its crystal structure was determined by X-ray single-crystal diffraction analysis.The crystal belongs to triclinic,0.93966(19), c = 1.1925(2) nm, α = 67.48(3), β = 77.56(3), γ = 78.93(3)°, V = 0.6908(2) nm3, Z = 2,Dc = 1.789 g/cm3, Mr = 373.23, F(000) = 384, S = 0.999 andt(MoKα) = 0.172 mm-1.The final R and wR are 0.0394 and 0.1057 for 1724 observed reflections with I ＞ 2σ(I).It is concluded that (SCZ)(TNPG) 2H2O is an ionic compound composed of a cation SCZ+, an anion TNPG- and two water molecules.The TNPG anion and SCZ+ cation are bonded together by electrostatic attraction and hydrogen bonds, and the compound structure is stable.The thermal decomposition of (SCZ)(TNPG) 2H2O was studied by using TG-DTG and DSC techniques with a heating rate of 10 ℃/min, showing the compound contains one endothermic process of dehydrating stage and two intensive exothermic decomposition stages.The enthalpy of exothermic decomposition reaction is 452.31 kJ/mol.     

Crystal Structure of Praseodymium Complex with L－proline，Pr_2（L－Pro）_6（H_2O）_4·6ClO_4

ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅｏｆＰｒａｓｅｏｄｙｍｉｕｍＣｏｍｐｌｅｘｗｉｔｈＬ－ｐｒｏｌｉｎｅ，Ｐｒ_２（Ｌ－Ｐｒｏ）_６（Ｈ_２Ｏ）_４·６ＣｌＯ_４￥ＷａｎｇＺｅｎｇ－Ｌｉｎ；ＨｕＮｉｎｇ－Ｈａｉ；ＮｉｕＣｈｕｎ－Ｊｉ；ＮｉＪｉａ－Ｚｕａｎ（Ｃ?..     

Synthesis and Crystal Structure of N-(5-Phenylseleno)pentyl Succinimide

N-(5-phenylseleno)pentyl succinimide 1, C15H19NO2Se Mr = 324.27, was prepared by treating BrCH25SePh with potassium succinimide. Its crystal structure has been determined by X-ray single-crystal diffraction. The crystal of 1 belongs to monoclinic system, space group P21/c with the crystal cell parameters: a = 18.018(6), b = 5.980(2), c = 14.682(5)A, β = 109.977(6)°, V = 1486.7(9)A3, Z = 4, Dc = 1.449 g/cm3, μMoKα = 2.523 mm-1, F(000) = 664,the final R = 0.0302 and wR = 0.0666 for 2623 independent observed reflections with I>2σ(I). Structure analyses revealed that there exist strong nonclassical hydrogen bonds C-H…O.     

Preparation and Crystal Structure of Guanidinium Cyclododecaphosphate Hexahydrate: [C(NH2)3]12P12O36 · 6H2O

The title compound was prepared by ion exchange from the potassium salt, K₁₂P₁₂O₃₆ · 19/2H₂O. It represents a second new structural type of [P₁₂O₃₆]^12? ring anions. This sparingly water soluble salt is hexagonal, space group P6₃, with Z = 2 and the cell dimensions: a = 15.904(7), c = 16.67(2) Å. The crystal structure was solved by direct methods and refined to a final R value of 0.050. The ring anion is located around the threefold axis and hence has a threefold symmetry. The stacking of the rings creates large channels, parallel to the c direction, in which the guanidinium groups and the water molecules are located. Three of the six independent guanidinium groups are located on the threefold axes. The cohesion of the structure is performed by the numerous H-bonds generated by the organic cations and the water molecules.     

Synthesis and Crystal Structure of 9-Pyridyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthene

1 INTRODUCTION The Koevenagel condensation catalyzed by bases or Lewis acid has been the subject of many synthetic applications since its discovery[1] although the pre- sence of catalyst is not always indispensable[2]. Mo- reover, the reaction of aromatic aldehyde with 1,3- cyclohexanedione under different conditions afforded different products[3～6]. In continuing efforts for the application of 1,3-cyclohexanedione derivatives to construct new heterocycles with biological activi- ties[7…     

3,4-二氨基呋咱基氧化呋咱的制备及晶体结构研究

首次通过3-氨基-4-氯肟基呋咱在热作用下脱HCl、[4 2]关环反应制备了新型呋咱(氧化呋咱)类含能化合物3,4-二氨基呋咱基氧化呋咱(DAFF),并培养出了DAFF单晶.用X射线单晶衍射、元素分析和红外光谱对其分子结构进行了表征.测试结果表明:DAFF晶体属三斜晶系,空间群P1,a=0.6400(4)nm,b=1.0609(8)nm,c=1.4634(7)nm,α=83.53(5)°,β=87.27(4)°,γ=77.74(5)°,V=0.9645(11)nm3,Z=4,Dc=1.737g?cm-3,F(000)=512,μ(MoKα)=0.149mm-1;R1=0.0568,wR2=0.1137.DAFF分子不共面,三环面扭曲,面间夹角为27.18(1.99)°和30.48(2.07)°,晶体中存在分子内和分子间氢键.     

Preparation and Crystal Structure of Sarcosine 5-Nitrosalicylic Acid Organic Adduct

1 INTRODUCTION Nonlinear optical second harmonic generation(SHG) material is one important embranchment ofnonlinear optical materials. The main advantages oforganic nonlinear optical materials over the inor-ganic ones are as follows: bigger nonline…     

Preparation, Characterization and CrystalStructure Determination of （C6H14N）5（V5O15）

1 INTRODUCTION Crystal engineering of inorganic/organic hybrid materials has provoked significant interest in their new structural architectures and potential applica- tions to the fields of photochemistry, electromagne- tism, catalysis, medicine, bio…     

On the Crystal Structure of LaCaCuGaO5

The crystal structure of LaCaCuGaO₅ has been investigated by single crystal X-ray analysis. It crystallizes with orthorhombic symmetry, space group C–Ima2, a = 15.8467, b = 5,5077, c = 5.3188 Å, Z = 4. LaCaCuGaO₅ belongs to the mineral Brownmillerite showing layers of corner connected CuO₆ octahedra linked by GaO₄ tetrahedra. The La³⁺ and Ca²⁺ ions are distributed statistically over one crystallographic point position.     

Synthesis,Crystal Structure and Antitumor Activity of a New Coordination Polymer [Cd（C（14）H（10）N3O5）2（C5H5N）2]n

A new cadmium coordination polymer,[Cd(C14H10N3O5)2(C5H5N)2]n,has been synthesized by the reaction of 2-hydroxy-N'-(4-nitrobenzoyl)benzohydraizide with cadmium acetate in pyridine and ethanol mixture solution.Its molecular structure was characterized by elemental analysis,IR spectra and X-ray crystal structure determination.Crystal data for this compound:tetragonal,space group I41/a,Mr=871.10,a=16.960(6),b=16.960(6),c=28.612(6) ,V= 8230(4)3,Z=8,Dc=1.406 g·m-3 and F(000)=3536.the final R=0.0326,wR=0.0847 for 2682 observed reflections with I 2σ(I) and R=0.0460,wR=0.0896 for all reflections.In the molecular structure of the complex,the cadmium atoms are coordinated to four N and two O atoms forming a slightly distorted octahedral geometry.The intermolecular hydrogen bonds link the neighboring molecules to form a coordination polymer which was then evaluated for its anti-tumor activities against two kinds of cell lines (K562 and BGC) by MTT method.A preliminary bioactivity study indicates that the complex has distinct inhibitory effect on K562 cell lines.     

Synthesis, Crystal Structure and Band Structure of Sm3In5

A new intermetallic compound, Sm3In5, has been synthesized by solid-state reaction of the corresponding pure elements in a welded niobium tube at high temperature. Its crystal structure was established by single-crystal X-ray diffraction. Sm3In5 crystallizes in orthorhombic, space group Cmcm with a = 10.0137(8), b = 8.1211(7), c = 10.3858(8) , V = 844.60(1) 3, Z = 4, Mr = 1025.15, Dc = 8.062 g/cm3, μ = 33.791 mm-1, F(000) = 1724, the final R = 0.0346 and wR = 0.0775 for 533 observed reflections with I > 2σ(I). The structure of Sm3In5 belongs to the modified Pu3Pd5 type. It is isostructural with La3In5 and β-Y3In5, containing one-dimensional (1D) [In5] cluster chains along the c-axis, which are weakly interconnected via In-In bonds (3.345 ) to form a three-dimensional (3D) structure. The samarium cations are located at the voids between the 1D [In5] cluster chains. Band structure calculations based on Density Function Theory (DFT) method indicate that Sm3In5 is metallic.     

Synthesis, Crystal Structures and Characterization of Ba5LiTiNb9O30

A new niobate compound with the chemical composition of Ba5LiTiNb9O30 was synthesized by doping Li^ into the system BaO-TiO2-Nb2O5 in conventional solid state reaction method. The crystalline structure was determined by X-ray diffraction analysis (XRD). The results showed that crystal structure of Ba5LiTiNb9O30 belongs to tetragonal tungsten bronze structure with space group P4bm and its unit cell parameters: a=b=1.2512(2) nm, c=0.4008(5)nm. The microstructure of reaction products was observed by scanning electron microscopy (SEM).     

Structure of GdMg（BO2）5 Crystal

1 INTRODUCTION With the development of diode-pumped solid-sta- te lasers, the research to find more efficient materials for these lasers is gaining more importance. The luminescent materials host LnMgB5O10 may become potential solid-state laser materials[1, 2]. Nd3 -doped GdMg(BO2)5 as a potential diode-pumped laser crystal has been grown in our lab and characterized by a very strong absorption at near 808 nm and intense emission. Although the previous work repor- ted LaMg(BO2)5 with…     

高铁酸钾晶体结构的研究

通过一步直流电解法获取高纯度的K2FeO4晶体。用单晶XRD,SEM测试了K2FeO4晶体结构和形貌。现场高温XRD测定其在25℃-900℃的热分解过程。